#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231998.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2231998_Fobs loop_ _publ_author_name 'Karthikeyan, M.' 'Karthikeyan, S.' 'Manimaran, Bala.' _publ_section_title ; Diaquadichloridobis(pyridine-\kN)manganese(II) ; _journal_coeditor_code NG5215 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1367 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.931 _cell_angle_beta 103.499 _cell_angle_gamma 96.969 _cell_length_a 6.2290 _cell_length_b 6.6327 _cell_length_c 8.6831 _exptl_crystal_F_000 163.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ng5215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2211.97 2109.78 11.21 o 2 0 0 513.23 556.92 3.45 o 3 0 0 916.31 955.12 5.78 o 4 0 0 1172.29 1210.30 26.88 o 5 0 0 6.83 8.54 1.75 o 6 0 0 0.26 -0.15 1.76 o 7 0 0 474.09 455.30 11.23 o -7 1 0 146.34 125.97 6.04 o -6 1 0 708.32 708.08 9.98 o -5 1 0 430.87 460.16 7.29 o -4 1 0 263.29 272.89 6.74 o -3 1 0 540.68 549.02 23.65 o -2 1 0 407.54 405.25 3.13 o -1 1 0 730.36 732.60 11.91 o 0 1 0 885.81 923.75 5.13 o 1 1 0 1029.97 1022.45 5.72 o 2 1 0 532.21 564.85 5.38 o 3 1 0 83.12 100.91 2.42 o 4 1 0 133.29 135.40 3.10 o 5 1 0 39.97 43.91 3.40 o 6 1 0 0.18 0.17 2.16 o -7 2 0 2.08 1.84 1.96 o -6 2 0 732.45 757.12 9.99 o -5 2 0 708.59 705.54 8.53 o -4 2 0 32.14 31.82 2.14 o -3 2 0 120.55 120.52 2.52 o -2 2 0 2612.76 2588.34 16.31 o -1 2 0 119.49 133.80 1.70 o 0 2 0 2482.19 2725.68 30.97 o 1 2 0 1327.47 1348.88 20.81 o 2 2 0 2741.29 2684.52 60.97 o 3 2 0 0.67 1.69 1.02 o 4 2 0 9.46 7.43 1.40 o 5 2 0 442.41 450.31 7.01 o 6 2 0 104.48 104.67 6.14 o -7 3 0 0.60 -0.29 2.19 o -6 3 0 30.32 29.20 1.94 o -5 3 0 121.64 115.34 3.67 o -4 3 0 389.22 407.18 6.39 o -3 3 0 168.71 184.91 9.16 o -2 3 0 199.33 196.37 3.42 o -1 3 0 306.14 301.74 7.52 o 0 3 0 115.89 115.19 3.18 o 1 3 0 14.74 15.91 1.30 o 2 3 0 181.75 182.33 6.00 o 3 3 0 286.51 309.89 8.18 o 4 3 0 21.40 21.75 2.58 o 5 3 0 11.47 11.23 1.52 o -6 4 0 88.89 93.08 2.96 o -5 4 0 0.27 -0.11 0.68 o -4 4 0 855.34 839.58 7.91 o -3 4 0 175.79 182.57 2.62 o -2 4 0 100.13 109.80 2.17 o -1 4 0 456.48 447.31 5.52 o 0 4 0 1068.28 1021.91 8.52 o 1 4 0 83.74 88.45 5.43 o 2 4 0 131.39 131.44 2.63 o 3 4 0 420.24 440.25 9.56 o 4 4 0 224.02 217.50 9.80 o 5 4 0 14.06 15.02 2.93 o -6 5 0 171.40 172.81 4.15 o -5 5 0 2.08 1.27 0.90 o -4 5 0 0.68 0.13 0.69 o -3 5 0 166.38 164.35 3.85 o -2 5 0 68.76 67.26 3.83 o -1 5 0 2.31 2.71 0.97 o 0 5 0 176.12 162.18 3.94 o 1 5 0 303.64 301.37 5.46 o 2 5 0 28.49 30.86 2.81 o 3 5 0 28.66 27.34 3.59 o 4 5 0 299.20 300.94 10.19 o -5 6 0 80.89 84.44 4.97 o -4 6 0 68.32 73.99 4.44 o -3 6 0 105.71 106.13 3.45 o -2 6 0 755.14 770.26 12.99 o -1 6 0 58.55 58.17 4.15 o 0 6 0 1.49 1.53 1.19 o 1 6 0 554.21 540.90 8.01 o 2 6 0 404.11 418.92 11.40 o -3 7 0 23.61 20.14 1.98 o -2 7 0 256.05 268.30 8.81 o -1 7 0 397.50 381.42 10.94 o 0 7 0 36.04 33.74 4.15 o -1 -7 1 0.20 0.02 1.33 o 0 -7 1 41.95 46.71 2.84 o 1 -7 1 233.85 241.66 5.81 o 2 -7 1 32.73 37.63 3.66 o 3 -7 1 10.72 9.38 2.13 o 4 -7 1 22.49 24.76 3.23 o -3 -6 1 3.66 2.67 2.39 o -2 -6 1 233.38 275.50 29.75 o -1 -6 1 49.25 53.28 2.77 o 0 -6 1 103.41 107.36 5.70 o 1 -6 1 138.53 139.91 4.20 o 2 -6 1 753.16 761.42 12.70 o 3 -6 1 6.37 8.78 3.62 o 4 -6 1 19.79 21.69 2.61 o 5 -6 1 252.06 261.20 6.16 o -4 -5 1 159.84 166.79 7.62 o -3 -5 1 0.92 1.28 1.35 o -2 -5 1 32.61 33.94 2.24 o -1 -5 1 358.24 353.98 6.18 o 0 -5 1 87.05 79.74 5.39 o 1 -5 1 12.65 12.65 0.67 o 2 -5 1 123.03 125.00 3.57 o 3 -5 1 576.30 606.00 9.82 o 4 -5 1 78.46 77.94 2.93 o 5 -5 1 0.58 1.31 0.72 o 6 -5 1 34.75 39.74 3.46 o -5 -4 1 13.76 17.02 2.88 o -4 -4 1 312.92 300.62 8.97 o -3 -4 1 378.74 382.27 16.07 o -2 -4 1 0.70 2.23 1.08 o -1 -4 1 233.97 253.92 5.74 o 0 -4 1 734.28 709.34 4.04 o 1 -4 1 113.65 128.01 3.20 o 2 -4 1 166.96 168.11 3.32 o 3 -4 1 702.58 702.19 5.10 o 4 -4 1 673.60 645.00 7.08 o 5 -4 1 1.24 1.07 0.75 o 6 -4 1 55.38 51.16 3.76 o -6 -3 1 154.35 169.68 7.70 o -5 -3 1 34.47 34.56 2.47 o -4 -3 1 1.48 1.50 1.44 o -3 -3 1 509.82 519.91 12.95 o -2 -3 1 365.36 371.26 17.50 o -1 -3 1 34.41 39.12 1.20 o 0 -3 1 530.62 534.57 10.67 o 1 -3 1 1605.76 1578.23 6.25 o 2 -3 1 174.30 187.62 2.30 o 3 -3 1 1.67 2.32 0.45 o 4 -3 1 515.24 497.19 4.39 o 5 -3 1 764.01 773.99 25.84 o 6 -3 1 173.03 161.42 6.14 o -6 -2 1 285.82 294.21 8.99 o -5 -2 1 387.58 403.90 9.55 o -4 -2 1 3.29 2.57 1.15 o -3 -2 1 47.07 49.13 2.12 o -2 -2 1 1662.26 1560.60 32.83 o -1 -2 1 989.01 1031.54 24.51 o 0 -2 1 1259.42 1254.45 4.24 o 1 -2 1 5445.18 5127.89 97.37 o 2 -2 1 2109.07 2141.52 13.53 o 3 -2 1 29.57 30.77 1.02 o 4 -2 1 2.96 2.94 0.65 o 5 -2 1 772.16 762.08 21.79 o 6 -2 1 152.11 147.54 5.95 o 7 -2 1 15.05 12.42 2.60 o -6 -1 1 146.03 157.42 6.03 o -5 -1 1 1311.91 1299.13 14.68 o -4 -1 1 733.45 732.77 9.82 o -3 -1 1 15.28 16.99 1.80 o -2 -1 1 297.79 324.96 4.89 o -1 -1 1 2242.69 2288.82 7.34 o 0 -1 1 768.62 758.34 2.44 o 1 -1 1 59.82 58.98 1.50 o 2 -1 1 1057.22 1079.46 10.23 o 3 -1 1 850.91 834.63 3.50 o 4 -1 1 1.13 1.64 0.33 o 5 -1 1 5.30 5.76 1.05 o 6 -1 1 146.81 149.03 6.11 o -7 0 1 291.23 307.01 8.35 o -6 0 1 17.50 14.65 2.23 o -5 0 1 78.50 76.52 3.52 o -4 0 1 1378.53 1495.89 55.20 o -3 0 1 588.64 638.79 62.28 o -2 0 1 161.79 179.50 7.54 o -1 0 1 46.42 54.15 2.36 o 0 0 1 466.54 516.68 3.56 o 1 0 1 126.36 141.15 1.05 o 2 0 1 73.95 83.70 1.03 o 3 0 1 1972.79 2071.29 29.82 o 4 0 1 419.60 461.30 11.52 o 5 0 1 77.05 76.11 6.62 o 6 0 1 24.49 23.58 2.94 o -7 1 1 212.62 222.59 6.62 o -6 1 1 30.70 35.48 2.62 o -5 1 1 66.91 64.42 2.85 o -4 1 1 163.46 194.01 23.18 o -3 1 1 1713.61 1611.75 10.49 o -2 1 1 485.61 476.96 7.78 o -1 1 1 29.62 37.01 1.31 o 0 1 1 366.59 386.23 6.25 o 1 1 1 745.60 772.28 7.67 o 2 1 1 16.25 13.66 0.79 o 3 1 1 11.39 7.67 0.86 o 4 1 1 399.88 414.96 5.62 o 5 1 1 126.70 131.83 4.72 o 6 1 1 7.78 7.75 2.07 o -7 2 1 4.24 2.40 1.40 o -6 2 1 268.51 261.86 6.15 o -5 2 1 159.22 154.76 4.38 o -4 2 1 66.57 64.76 2.61 o -3 2 1 221.34 202.24 4.58 o -2 2 1 1928.72 1898.97 21.53 o -1 2 1 50.03 52.53 1.61 o 0 2 1 153.34 161.03 2.31 o 1 2 1 722.72 720.15 6.99 o 2 2 1 221.98 191.25 3.14 o 3 2 1 166.08 169.71 7.24 o 4 2 1 25.28 28.89 1.81 o 5 2 1 547.83 531.15 28.02 o 6 2 1 51.57 41.47 3.63 o -7 3 1 0.54 -0.56 1.44 o -6 3 1 68.90 66.12 3.33 o -5 3 1 374.19 374.97 7.06 o -4 3 1 5.28 3.85 0.55 o -3 3 1 82.94 81.62 2.67 o -2 3 1 216.68 205.44 3.14 o -1 3 1 490.08 468.36 15.65 o 0 3 1 37.67 41.09 1.26 o 1 3 1 44.14 43.88 1.02 o 2 3 1 453.28 453.08 7.19 o 3 3 1 277.77 272.06 6.60 o 4 3 1 29.02 26.15 2.37 o 5 3 1 160.78 152.65 4.36 o -6 4 1 26.20 29.38 2.42 o -5 4 1 32.46 35.64 2.38 o -4 4 1 666.82 643.67 6.30 o -3 4 1 54.03 56.34 2.56 o -2 4 1 16.25 16.70 0.90 o -1 4 1 996.52 974.95 11.82 o 0 4 1 1244.61 1262.03 9.36 o 1 4 1 2.44 2.55 0.79 o 2 4 1 77.02 82.77 3.65 o 3 4 1 879.52 911.41 8.62 o 4 4 1 215.08 209.61 8.31 o -6 5 1 92.44 95.99 3.20 o -5 5 1 11.75 12.22 1.36 o -4 5 1 287.83 301.96 6.20 o -3 5 1 579.47 585.94 10.35 o -2 5 1 192.87 196.77 6.03 o -1 5 1 174.80 180.83 6.11 o 0 5 1 431.96 405.51 9.63 o 1 5 1 237.81 239.57 4.77 o 2 5 1 17.38 16.96 1.49 o 3 5 1 54.77 53.07 4.89 o -5 6 1 86.07 88.28 5.08 o -4 6 1 16.13 18.70 2.56 o -3 6 1 269.93 258.60 5.39 o -2 6 1 486.30 462.73 10.37 o -1 6 1 11.81 11.91 2.53 o 0 6 1 1.51 0.92 2.09 o 1 6 1 634.16 619.30 14.29 o 2 6 1 160.13 156.66 7.85 o -3 7 1 0.16 0.63 1.37 o -2 7 1 40.79 46.48 4.20 o -1 7 1 85.44 81.64 5.65 o -2 -7 2 23.93 26.39 2.41 o -1 -7 2 0.82 1.76 1.40 o 0 -7 2 123.35 121.05 6.28 o 1 -7 2 135.36 139.88 11.34 o 2 -7 2 4.06 2.09 1.35 o 3 -7 2 16.42 13.56 2.38 o 4 -7 2 356.20 323.14 9.55 o -3 -6 2 4.47 5.33 1.66 o -2 -6 2 725.34 715.61 12.64 o -1 -6 2 223.53 220.88 8.91 o 0 -6 2 106.98 109.64 3.69 o 1 -6 2 10.70 12.13 1.62 o 2 -6 2 269.61 275.14 7.61 o 3 -6 2 0.34 0.75 0.71 o 4 -6 2 0.92 0.74 0.90 o 5 -6 2 412.07 417.52 17.45 o -4 -5 2 0.41 1.49 1.45 o -3 -5 2 5.01 6.13 1.55 o -2 -5 2 288.41 307.92 5.96 o -1 -5 2 491.55 490.05 14.66 o 0 -5 2 37.38 40.25 1.28 o 1 -5 2 116.65 118.29 3.32 o 2 -5 2 609.16 616.56 6.62 o 3 -5 2 172.90 177.93 3.25 o 4 -5 2 0.28 0.89 0.87 o 5 -5 2 202.98 211.74 6.93 o 6 -5 2 700.25 702.78 13.47 o -5 -4 2 1.18 2.32 3.00 o -4 -4 2 689.80 682.40 14.94 o -3 -4 2 257.81 252.30 8.85 o -2 -4 2 112.70 118.62 4.03 o -1 -4 2 357.94 358.45 5.58 o 0 -4 2 3706.92 3683.82 78.29 o 1 -4 2 896.87 970.56 27.08 o 2 -4 2 14.14 18.45 1.17 o 3 -4 2 644.01 621.09 6.73 o 4 -4 2 352.52 344.68 5.34 o 5 -4 2 16.98 17.88 2.30 o 6 -4 2 32.06 29.01 3.13 o -6 -3 2 156.92 156.35 7.34 o -5 -3 2 200.34 189.37 7.38 o -4 -3 2 691.86 693.84 8.58 o -3 -3 2 680.02 660.65 7.85 o -2 -3 2 12.72 12.83 1.45 o -1 -3 2 119.85 138.66 2.49 o 0 -3 2 1448.90 1402.69 17.00 o 1 -3 2 558.39 570.93 14.03 o 2 -3 2 40.54 44.67 0.99 o 3 -3 2 250.36 265.92 5.64 o 4 -3 2 497.20 503.87 7.50 o 5 -3 2 8.98 7.35 2.06 o 6 -3 2 38.67 37.92 3.41 o -6 -2 2 686.46 682.51 13.15 o -5 -2 2 500.61 486.08 10.12 o -4 -2 2 30.26 33.38 2.97 o -3 -2 2 260.77 278.28 6.31 o -2 -2 2 2767.22 2673.71 51.19 o -1 -2 2 2.35 1.62 0.35 o 0 -2 2 2161.59 2228.34 6.93 o 1 -2 2 674.27 713.11 17.17 o 2 -2 2 1999.05 2028.25 23.92 o 3 -2 2 4.89 8.01 0.59 o 4 -2 2 51.02 54.60 3.34 o 5 -2 2 585.66 572.52 10.91 o 6 -2 2 31.11 28.36 3.15 o -7 -1 2 3.22 5.13 2.37 o -6 -1 2 21.91 21.58 2.79 o -5 -1 2 96.01 88.42 4.15 o -4 -1 2 24.58 24.97 2.18 o -3 -1 2 239.55 282.14 5.41 o -2 -1 2 1813.67 2026.08 43.35 o -1 -1 2 433.77 470.46 2.83 o 0 -1 2 27.43 31.65 0.67 o 1 -1 2 193.90 190.46 2.63 o 2 -1 2 615.60 626.80 11.63 o 3 -1 2 101.02 93.59 1.20 o 4 -1 2 0.22 1.40 0.44 o 5 -1 2 121.46 116.80 5.16 o 6 -1 2 171.76 166.53 6.73 o -7 0 2 204.00 211.85 7.02 o -6 0 2 150.60 148.39 5.27 o -5 0 2 18.26 18.14 1.94 o -4 0 2 1385.74 1330.09 11.79 o -3 0 2 79.74 72.16 2.49 o -2 0 2 459.74 512.56 29.91 o -1 0 2 1823.17 1812.73 6.47 o 0 0 2 2938.38 2768.22 54.76 o 1 0 2 563.32 610.07 11.47 o 2 0 2 187.40 238.87 1.61 o 3 0 2 742.76 720.62 11.37 o 4 0 2 116.17 128.86 3.00 o 5 0 2 47.42 45.91 1.98 o 6 0 2 143.40 140.92 6.33 o -7 1 2 199.38 205.14 6.65 o -6 1 2 81.77 82.26 3.77 o -5 1 2 9.29 9.43 1.43 o -4 1 2 112.11 93.99 3.23 o -3 1 2 74.51 48.77 2.10 o -2 1 2 12.56 14.92 0.79 o -1 1 2 44.79 39.68 1.02 o 0 1 2 635.56 633.27 4.08 o 1 1 2 354.16 372.93 13.84 o 2 1 2 37.04 33.05 1.31 o 3 1 2 206.80 191.83 1.91 o 4 1 2 522.32 516.20 26.57 o 5 1 2 161.77 150.26 3.92 o 6 1 2 24.94 21.36 3.12 o -7 2 2 7.39 7.72 1.63 o -6 2 2 648.54 655.57 10.08 o -5 2 2 52.56 52.16 2.75 o -4 2 2 148.63 151.96 4.26 o -3 2 2 622.50 586.71 7.95 o -2 2 2 1846.69 1770.41 28.50 o -1 2 2 10.88 9.75 0.61 o 0 2 2 105.80 107.95 2.47 o 1 2 2 2288.05 2126.56 19.28 o 2 2 2 637.09 665.72 6.32 o 3 2 2 3.12 2.97 0.99 o 4 2 2 334.80 327.52 11.14 o 5 2 2 628.53 615.18 33.03 o -7 3 2 1.22 0.67 1.47 o -6 3 2 161.87 159.92 5.25 o -5 3 2 479.51 505.54 9.07 o -4 3 2 160.81 146.24 4.46 o -3 3 2 142.28 148.59 3.81 o -2 3 2 1083.43 1044.25 7.54 o -1 3 2 1182.97 1263.56 61.26 o 0 3 2 136.95 148.99 17.85 o 1 3 2 159.57 166.38 4.39 o 2 3 2 525.10 529.96 5.78 o 3 3 2 141.55 141.09 3.62 o 4 3 2 0.17 -0.26 1.18 o 5 3 2 61.60 63.78 5.38 o -6 4 2 0.76 1.49 1.38 o -5 4 2 338.84 338.75 6.89 o -4 4 2 810.60 795.16 18.70 o -3 4 2 2.42 1.65 0.81 o -2 4 2 0.34 1.12 0.44 o -1 4 2 769.02 709.62 10.29 o 0 4 2 377.35 352.09 8.06 o 1 4 2 2.12 1.79 1.25 o 2 4 2 201.21 196.05 7.17 o 3 4 2 424.93 423.69 11.28 o 4 4 2 1.65 0.28 2.63 o -6 5 2 24.65 26.91 2.72 o -5 5 2 6.39 6.45 1.91 o -4 5 2 310.43 318.73 5.34 o -3 5 2 267.81 267.02 5.00 o -2 5 2 16.73 18.19 2.26 o -1 5 2 1.41 2.01 1.93 o 0 5 2 454.83 451.71 10.48 o 1 5 2 259.86 259.82 8.57 o 2 5 2 6.31 3.03 2.23 o 3 5 2 62.45 69.16 5.57 o -4 6 2 6.82 6.44 1.78 o -3 6 2 391.19 400.54 6.87 o -2 6 2 203.36 206.07 7.33 o -1 6 2 22.80 19.82 3.06 o 0 6 2 8.54 7.01 2.53 o 1 6 2 173.07 172.82 7.98 o -2 -7 3 23.00 21.26 2.56 o -1 -7 3 19.86 15.87 1.96 o 0 -7 3 218.66 213.94 5.38 o 1 -7 3 230.10 225.81 5.42 o 2 -7 3 27.51 24.00 3.07 o 3 -7 3 32.64 32.80 3.27 o 4 -7 3 153.78 166.19 6.86 o -3 -6 3 132.16 136.33 4.65 o -2 -6 3 483.69 497.92 8.26 o -1 -6 3 2.13 2.17 1.39 o 0 -6 3 36.53 37.75 3.89 o 1 -6 3 1681.46 1667.11 10.81 o 2 -6 3 811.28 833.08 7.76 o 3 -6 3 42.59 39.34 3.83 o 4 -6 3 10.94 12.16 1.81 o 5 -6 3 447.90 447.20 7.25 o -5 -5 3 547.21 549.93 14.01 o -4 -5 3 319.17 316.36 6.97 o -3 -5 3 50.87 49.74 3.00 o -2 -5 3 218.84 222.67 12.69 o -1 -5 3 296.36 301.03 5.67 o 0 -5 3 78.86 83.60 2.06 o 1 -5 3 116.47 114.08 2.41 o 2 -5 3 438.58 444.96 5.25 o 3 -5 3 222.89 219.17 4.48 o 4 -5 3 7.89 9.02 1.21 o 5 -5 3 36.33 35.01 2.17 o -5 -4 3 196.65 177.43 8.05 o -4 -4 3 796.59 778.41 14.65 o -3 -4 3 54.71 58.61 2.91 o -2 -4 3 4.43 2.95 1.28 o -1 -4 3 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